Molecule

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class Molecule

W&B class for 3D Molecular data.

method Molecule.__init__

__init__(
    data_or_path: Union[str, pathlib.Path, ForwardRef('TextIO')],
    caption: Optional[str] = None,
    **kwargs: str
) → None

Initialize a Molecule object.

Args:

  • data_or_path: Molecule can be initialized from a file name or an io object.
  • caption: Caption associated with the molecule for display.

Last modified July 10, 2025